X2C-DSRG-MRPT2 is a relativistic MRPT2 method that achieves spin-orbit splittings with mean absolute percentage errors below 7% versus experiment for systems up to sixth-row elements.
Inclusion of Mean-Field Spin– Orbit Effects Based on All-Electron Two-Component Spinors: Pilot Calculations on Atomic and Molecular Properties.J
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One-Step Relativistic Driven Similarity Renormalization Group Multireference Perturbation Theory
X2C-DSRG-MRPT2 is a relativistic MRPT2 method that achieves spin-orbit splittings with mean absolute percentage errors below 7% versus experiment for systems up to sixth-row elements.